Research workbench
Structure of the catalytic domain of tankyrase 1 in complex with olaparib
Analyse Structure of the catalytic domain of tankyrase 1 in complex with olaparib in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7KKO
- Type
- protein
- Length
- 632 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase
- EC
- 2.4.2.-
- UniProt
- Q59FX0
- Ligands
- 09L, ZN
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Poly [ADP-ribose] polymerase (EC 2.4.2.-) | protein | 210 | 24% helix, 29% strand | Q59FX0 |
| B | Poly [ADP-ribose] polymerase (EC 2.4.2.-) | protein | 212 | 24% helix, 28% strand | Q59FX0 |
Ligands and binding sites
- 09L · 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one · ligand · 3 copies · chains A, B, C
- ZN · Zinc ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 632 | 0.73 | 0.80 | 69 | 09L |
| 2 | 391 | 0.68 | 0.80 | 54 | 09L |
| 3 | 364 | 0.66 | 0.80 | 49 | 09L |
| 4 | 349 | 0.62 | 0.79 | 39 | empty |
| 5 | 239 | 0.60 | 0.80 | 31 | empty |
Interfaces
2 interfaces between chains.
- A–B · 508 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 268 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7KKO · Structure of the catalytic domain of tankyrase 1 in complex with olaparib · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q59FX0
- Elsewhere: RCSB PDB 7KKO · PDBe 7KKO · UniProt Q59FX0
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